3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C31H33FN8O2 — CID 144859352

IUPAC3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CNC4CCCC4)c(O)c3)c2F)C1
InChIInChI=1S/C31H33FN8O2/c32-28-29(20-10-11-21(26(41)16-20)17-34-22-6-1-2-7-22)37-30(24-18-35-40-15-4-3-9-25(24)40)38-31(28)36-23-8-5-14-39(19-23)27(42)12-13-33/h3-4,9-11,15-16,18,22-23,34,41H,1-2,5-8,12,14,17,19H2,(H,36,37,38)/t23-/m1/s1
InChIKeyLCROEWASGFLURO-HSZRJFAPSA-N
MW568.66 g/mol
LogP4.65
Rot. Bonds8

About 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 144859352) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID144859352
Molecular FormulaC31H33FN8O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CNC4CCCC4)c(O)c3)c2F)C1
InChIInChI=1S/C31H33FN8O2/c32-28-29(20-10-11-21(26(41)16-20)17-34-22-6-1-2-7-22)37-30(24-18-35-40-15-4-3-9-25(24)40)38-31(28)36-23-8-5-14-39(19-23)27(42)12-13-33/h3-4,9-11,15-16,18,22-23,34,41H,1-2,5-8,12,14,17,19H2,(H,36,37,38)/t23-/m1/s1
InChIKeyLCROEWASGFLURO-HSZRJFAPSA-N
XLogP4.65
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

6-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 118572891
2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726569
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol
CID 156887473
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 156887537
2-[3-(3-Ethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887659
US10759793, Example 17
CID 118140507
US10759793, Example 89
CID 124125756
US10759793, Example 78
CID 124125778
US10759793, Example 85
CID 124125793
N-(4-fluorophenyl)-4-[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168269200
1-(4-Fluorophenyl)-3-[2-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]urea
CID 168287659
3-[4-Amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515191

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 144859352) is 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CNC4CCCC4)c(O)c3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is LCROEWASGFLURO-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33FN8O2/c32-28-29(20-10-11-21(26(41)16-20)17-34-22-6-1-2-7-22)37-30(24-18-35-40-15-4-3-9-25(24)40)38-31(28)36-23-8-5-14-39(19-23)27(42)12-13-33/h3-4,9-11,15-16,18,22-23,34,41H,1-2,5-8,12,14,17,19H2,(H,36,37,38)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 568.66 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[(cyclopentylamino)methyl]-3-hydroxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 144859352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).